N-(5-amino-6-(3-(4-(3-aminopropylamino)butylamino)propylamino)-6-oxohexyl)heptadecanamide

ID: ALA5077744

PubChem CID: 166626689

Max Phase: Preclinical

Molecular Formula: C33H70N6O2

Molecular Weight: 582.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN

Standard InChI:  InChI=1S/C33H70N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-32(40)38-29-17-16-22-31(35)33(41)39-30-21-28-37-26-19-18-25-36-27-20-24-34/h31,36-37H,2-30,34-35H2,1H3,(H,38,40)(H,39,41)

Standard InChI Key:  BAWGEGUBCJFBML-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5077744

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 582.96

Molecular Weight (Monoisotopic): 582.5560

AlogP: 5.29

#Rotatable Bonds: 33

Polar Surface Area: 134.30

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.74

CX LogP: 4.62

CX LogD: -2.96

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.06

Np Likeness Score: 0.07

References

1. Dobrovolskaite A, Gardner RA, Delcros JG, Phanstiel O..  (2022)  Development of Polyamine Lassos as Polyamine Transport Inhibitors.,  13  (2.0): [PMID:35178189] [10.1021/acsmedchemlett.1c00557]

Source

Source(1):

• Scientific Literature